A first-principles calculation of structural, mechanical, thermodynamic and electronic properties of binary Ni-Y compounds.

The intermetallic compounds between rare earth (RE) elements and transition metal elements have been comprehensively researched due to their appealing magnetic, electronic, optical and thermal properties, in which Ni-Y alloys are one kind of important system. In this work, a systematic investigation concerned with structures, elastic, and thermodynamic properties of NiY, NiY, NiY, NiY, NiY, NiY, NiY and NiY in Ni-Y systems is implemented by means of first-principles calculations. NiY has the lowest formation enthalpy within -0.